1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine

C27H23F3N2S — CID 10837847

IUPAC1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23F3N2S/c1-31(2)18-22-14-16-25-26(19-9-5-3-6-10-19,20-11-7-4-8-12-20)33-24-15-13-21(27(28,29)30)17-23(24)32(22)25/h3-17H,18H2,1-2H3
InChIKeyQEAMZQMWYSFPJP-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.96
Rot. Bonds4

About 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine

1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine (PubChem CID 10837847) has the molecular formula C27H23F3N2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
PubChem CID10837847
Molecular FormulaC27H23F3N2S
Molecular Weight464.56 g/mol
Exact Mass464.15
IUPAC Name1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H23F3N2S/c1-31(2)18-22-14-16-25-26(19-9-5-3-6-10-19,20-11-7-4-8-12-20)33-24-15-13-21(27(28,29)30)17-23(24)32(22)25/h3-17H,18H2,1-2H3
InChIKeyQEAMZQMWYSFPJP-UHFFFAOYSA-N
XLogP6.96
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine (CID 10837847) is 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is QEAMZQMWYSFPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2S/c1-31(2)18-22-14-16-25-26(19-9-5-3-6-10-19,20-11-7-4-8-12-20)33-24-15-13-21(27(28,29)30)17-23(24)32(22)25/h3-17H,18H2,1-2H3.
What are the key properties of 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 464.56 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-diphenyl-8-(trifluoromethyl)pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 10837847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).